(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid

C21H31N3O7 — CID 175780854

IUPAC(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O7/c1-5-14(2)18(19(27)22-16(12-25)20(28)29)24(4)17(26)11-23(3)21(30)31-13-15-9-7-6-8-10-15/h6-10,14,16,18,25H,5,11-13H2,1-4H3,(H,22,27)(H,28,29)/t14-,16-,18-/m0/s1
InChIKeyHHQZJMWCMYVTAL-ZVZYQTTQSA-N
MW437.49 g/mol
LogP0.69
Rot. Bonds11

About (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 175780854) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID175780854
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O7/c1-5-14(2)18(19(27)22-16(12-25)20(28)29)24(4)17(26)11-23(3)21(30)31-13-15-9-7-6-8-10-15/h6-10,14,16,18,25H,5,11-13H2,1-4H3,(H,22,27)(H,28,29)/t14-,16-,18-/m0/s1
InChIKeyHHQZJMWCMYVTAL-ZVZYQTTQSA-N
XLogP0.69
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18297709
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid (CID 175780854) is (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is HHQZJMWCMYVTAL-ZVZYQTTQSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-5-14(2)18(19(27)22-16(12-25)20(28)29)24(4)17(26)11-23(3)21(30)31-13-15-9-7-6-8-10-15/h6-10,14,16,18,25H,5,11-13H2,1-4H3,(H,22,27)(H,28,29)/t14-,16-,18-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 437.49 g/mol, XLogP of 0.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 175780854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).