(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid

C21H26N2O4 — CID 123886328

IUPAC(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
SMILESCCN(OC(=O)[C@H](Cc1ccccc1)NC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-3-23(19(20(24)25)15-17-12-8-5-9-13-17)27-21(26)18(22-2)14-16-10-6-4-7-11-16/h4-13,18-19,22H,3,14-15H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyRHTIYWZGGUAKEW-OALUTQOASA-N
MW370.45 g/mol
LogP2.29
Rot. Bonds10

About (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid

(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid (PubChem CID 123886328) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
PubChem CID123886328
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
SMILESCCN(OC(=O)[C@H](Cc1ccccc1)NC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-3-23(19(20(24)25)15-17-12-8-5-9-13-17)27-21(26)18(22-2)14-16-10-6-4-7-11-16/h4-13,18-19,22H,3,14-15H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyRHTIYWZGGUAKEW-OALUTQOASA-N
XLogP2.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
CID 175818735
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid (CID 123886328) is (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid is CCN(OC(=O)[C@H](Cc1ccccc1)NC)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid?
The InChIKey is RHTIYWZGGUAKEW-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-23(19(20(24)25)15-17-12-8-5-9-13-17)27-21(26)18(22-2)14-16-10-6-4-7-11-16/h4-13,18-19,22H,3,14-15H2,1-2H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid?
(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid is sourced from PubChem (CID 123886328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).