(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

C17H24N2O5 — CID 122408174

IUPAC(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
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)/t11-,12-,14?/m0/s1
InChIKeyRKKAECASDDATIR-VHBIQUBJSA-N
MW336.39 g/mol
LogP1.92
Rot. Bonds8

About (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 122408174) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
PubChem CID122408174
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
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)/t11-,12-,14?/m0/s1
InChIKeyRKKAECASDDATIR-VHBIQUBJSA-N
XLogP1.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
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
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
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
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (CID 122408174) is (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is CC[C@H](C)C(NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is RKKAECASDDATIR-VHBIQUBJSA-N. 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)/t11-,12-,14?/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 122408174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).