methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C25H33N3O6 — CID 10672089

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-32-24(30)22(28-23(29)21(26)18-33-16-19-10-4-2-5-11-19)14-8-9-15-27-25(31)34-17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,8-9,14-18,26H2,1H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyIJFYNSNZYVYYIO-VXKWHMMOSA-N
MW471.55 g/mol
LogP2.29
Rot. Bonds14

About methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10672089) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10672089
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-32-24(30)22(28-23(29)21(26)18-33-16-19-10-4-2-5-11-19)14-8-9-15-27-25(31)34-17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,8-9,14-18,26H2,1H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1
InChIKeyIJFYNSNZYVYYIO-VXKWHMMOSA-N
XLogP2.29
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 142008477
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 10672089) is methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)COCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is IJFYNSNZYVYYIO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-32-24(30)22(28-23(29)21(26)18-33-16-19-10-4-2-5-11-19)14-8-9-15-27-25(31)34-17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,8-9,14-18,26H2,1H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 471.55 g/mol, XLogP of 2.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10672089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).