2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid

C20H31N3O5 — CID 70500818

IUPAC2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(27)23-15(11-7-8-12-21)17(24)22-16(18(25)26)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13,21H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16?/m0/s1
InChIKeyLNCCCKHELSOVGL-VYRBHSGPSA-N
MW393.48 g/mol
LogP1.82
Rot. Bonds10

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

2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70500818) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID70500818
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(27)23-15(11-7-8-12-21)17(24)22-16(18(25)26)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13,21H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16?/m0/s1
InChIKeyLNCCCKHELSOVGL-VYRBHSGPSA-N
XLogP1.82
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 11285372
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 70577002
(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 70577005
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid (CID 70500818) is 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LNCCCKHELSOVGL-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-20(2,3)28-19(27)23-15(11-7-8-12-21)17(24)22-16(18(25)26)13-14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13,21H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16?/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid?
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 393.48 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70500818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).