methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate

C19H28N2O6 — CID 134872317

IUPACmethyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C19H28N2O6/c1-12(2)10-15(17(23)21-16(13(3)22)18(24)26-4)20-19(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,22H,10-11H2,1-4H3,(H,20,25)(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyWNGXNMTUTHPVJE-VNQPRFMTSA-N
MW380.44 g/mol
LogP1.37
Rot. Bonds9

About methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate

methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate (PubChem CID 134872317) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
PubChem CID134872317
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C19H28N2O6/c1-12(2)10-15(17(23)21-16(13(3)22)18(24)26-4)20-19(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,22H,10-11H2,1-4H3,(H,20,25)(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyWNGXNMTUTHPVJE-VNQPRFMTSA-N
XLogP1.37
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 10603916
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate (CID 134872317) is methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
The InChIKey is WNGXNMTUTHPVJE-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-12(2)10-15(17(23)21-16(13(3)22)18(24)26-4)20-19(25)27-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,22H,10-11H2,1-4H3,(H,20,25)(H,21,23)/t13-,15+,16-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate?
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate has a molecular weight of 380.44 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate is sourced from PubChem (CID 134872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).