(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid

C21H32N2O5S — CID 10180720

IUPAC(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid
SMILESCN(C(=O)C(C)(C)NC(=O)[C@H](S)C(C)(C)C)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O5S/c1-20(2,3)16(29)17(24)22-21(4,5)19(27)23(6)15(18(25)26)13-28-12-14-10-8-7-9-11-14/h7-11,15-16,29H,12-13H2,1-6H3,(H,22,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyIQDXDWXODAQZMY-HOTGVXAUSA-N
MW424.56 g/mol
LogP2.35
Rot. Bonds9

About (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid

(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid (PubChem CID 10180720) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid
PubChem CID10180720
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid
SMILESCN(C(=O)C(C)(C)NC(=O)[C@H](S)C(C)(C)C)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O5S/c1-20(2,3)16(29)17(24)22-21(4,5)19(27)23(6)15(18(25)26)13-28-12-14-10-8-7-9-11-14/h7-11,15-16,29H,12-13H2,1-6H3,(H,22,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyIQDXDWXODAQZMY-HOTGVXAUSA-N
XLogP2.35
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
CID 71421904
(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
CID 70281460
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 146471794
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid (CID 10180720) is (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid is CN(C(=O)C(C)(C)NC(=O)[C@H](S)C(C)(C)C)[C@@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The InChIKey is IQDXDWXODAQZMY-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-20(2,3)16(29)17(24)22-21(4,5)19(27)23(6)15(18(25)26)13-28-12-14-10-8-7-9-11-14/h7-11,15-16,29H,12-13H2,1-6H3,(H,22,24)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid has a molecular weight of 424.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 10180720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).