(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid

C20H30N2O6 — CID 70259828

IUPAC(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
SMILESCCOC(=O)[C@@H](O)CN(CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-4-28-19(26)17(23)13-22(12-14(2)3)20(27)21-16(18(24)25)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,23H,4,10-13H2,1-3H3,(H,21,27)(H,24,25)/t16-,17-/m0/s1
InChIKeyNAJVAGTZPZQIPN-IRXDYDNUSA-N
MW394.47 g/mol
LogP1.66
Rot. Bonds11

About (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid (PubChem CID 70259828) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
PubChem CID70259828
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
SMILESCCOC(=O)[C@@H](O)CN(CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-4-28-19(26)17(23)13-22(12-14(2)3)20(27)21-16(18(24)25)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,23H,4,10-13H2,1-3H3,(H,21,27)(H,24,25)/t16-,17-/m0/s1
InChIKeyNAJVAGTZPZQIPN-IRXDYDNUSA-N
XLogP1.66
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259763
ethyl (2S)-2-[[benzyl-(3-ethoxy-2-hydroxy-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoate
CID 142664278
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-[[(3-ethoxy-2-hydroxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 174371592
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid (CID 70259828) is (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid is CCOC(=O)[C@@H](O)CN(CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The InChIKey is NAJVAGTZPZQIPN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-4-28-19(26)17(23)13-22(12-14(2)3)20(27)21-16(18(24)25)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,23H,4,10-13H2,1-3H3,(H,21,27)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid has a molecular weight of 394.47 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70259828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).