(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid

C25H38N4O9 — CID 70432620

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H38N4O9/c1-16(27-23(35)38-25(2,3)4)21(32)29(24(36)37-15-17-10-6-5-7-11-17)19(12-8-9-13-26)20(31)28-18(14-30)22(33)34/h5-7,10-11,16,18-19,30H,8-9,12-15,26H2,1-4H3,(H,27,35)(H,28,31)(H,33,34)/t16-,18-,19-/m0/s1
InChIKeyMNGWZBFZLJPEPJ-WDSOQIARSA-N
MW538.60 g/mol
LogP1.12
Rot. Bonds13

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 70432620) has the molecular formula C25H38N4O9 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
PubChem CID70432620
Molecular FormulaC25H38N4O9
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H38N4O9/c1-16(27-23(35)38-25(2,3)4)21(32)29(24(36)37-15-17-10-6-5-7-11-17)19(12-8-9-13-26)20(31)28-18(14-30)22(33)34/h5-7,10-11,16,18-19,30H,8-9,12-15,26H2,1-4H3,(H,27,35)(H,28,31)(H,33,34)/t16-,18-,19-/m0/s1
InChIKeyMNGWZBFZLJPEPJ-WDSOQIARSA-N
XLogP1.12
TPSA197.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate
CID 54291160
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 70432620) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is MNGWZBFZLJPEPJ-WDSOQIARSA-N. The full InChI is InChI=1S/C25H38N4O9/c1-16(27-23(35)38-25(2,3)4)21(32)29(24(36)37-15-17-10-6-5-7-11-17)19(12-8-9-13-26)20(31)28-18(14-30)22(33)34/h5-7,10-11,16,18-19,30H,8-9,12-15,26H2,1-4H3,(H,27,35)(H,28,31)(H,33,34)/t16-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 538.60 g/mol, XLogP of 1.12, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 70432620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).