(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid

C18H26N2O7 — CID 57119770

IUPAC(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C18H26N2O7/c1-18(2,3)27-17(24)20-14(16(23)26-10-13(19)15(21)22)11-25-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11,19H2,1-3H3,(H,20,24)(H,21,22)/t13-,14-/m0/s1
InChIKeyWNSDQKUKSBUILZ-KBPBESRZSA-N
MW382.41 g/mol
LogP1.05
Rot. Bonds9

About (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid

(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid (PubChem CID 57119770) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
PubChem CID57119770
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C18H26N2O7/c1-18(2,3)27-17(24)20-14(16(23)26-10-13(19)15(21)22)11-25-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11,19H2,1-3H3,(H,20,24)(H,21,22)/t13-,14-/m0/s1
InChIKeyWNSDQKUKSBUILZ-KBPBESRZSA-N
XLogP1.05
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid with MolForge

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid (CID 57119770) is (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid?
The InChIKey is WNSDQKUKSBUILZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-18(2,3)27-17(24)20-14(16(23)26-10-13(19)15(21)22)11-25-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11,19H2,1-3H3,(H,20,24)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid?
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid has a molecular weight of 382.41 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 57119770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).