(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

C17H23N2O5- — CID 7010536

IUPAC(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H24N2O5/c1-4-11(2)14(16(21)22)19-15(20)12(3)18-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/p-1/t11-,12-,14?/m0/s1
InChIKeyRKKAECASDDATIR-VHBIQUBJSA-M
MW335.38 g/mol
LogP0.58
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 7010536) has the molecular formula C17H23N2O5- and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
PubChem CID7010536
Molecular FormulaC17H23N2O5-
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H24N2O5/c1-4-11(2)14(16(21)22)19-15(20)12(3)18-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/p-1/t11-,12-,14?/m0/s1
InChIKeyRKKAECASDDATIR-VHBIQUBJSA-M
XLogP0.58
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate with MolForge

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Related Compounds

(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S)-1-[[(2S,3S)-1-[2-(2-amino-2-oxoethyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 44549134
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 175683412
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 7010536) is (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is CC[C@H](C)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The InChIKey is RKKAECASDDATIR-VHBIQUBJSA-M. The full InChI is InChI=1S/C17H24N2O5/c1-4-11(2)14(16(21)22)19-15(20)12(3)18-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/p-1/t11-,12-,14?/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 335.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 7010536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).