2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate

C13H19N3O3 — CID 104984749

IUPAC2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C13H19N3O3/c14-11(7-6-10-4-2-1-3-5-10)12(17)16-8-9-19-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17)/t11-/m0/s1
InChIKeyRVSQRNLPEBAGOS-NSHDSACASA-N
MW265.31 g/mol
LogP0.16
Rot. Bonds7

About 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate

2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate (PubChem CID 104984749) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
PubChem CID104984749
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C13H19N3O3/c14-11(7-6-10-4-2-1-3-5-10)12(17)16-8-9-19-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17)/t11-/m0/s1
InChIKeyRVSQRNLPEBAGOS-NSHDSACASA-N
XLogP0.16
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
3-[(2-amino-4-phenylbutanoyl)amino]-2,2-dimethylpropanamide
CID 106276438
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-phenylbutanamide
CID 114928129
2-[[(2S)-2-amino-2-phenylacetyl]amino]ethyl carbamate
CID 104898331
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
CID 104984281
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
2-amino-N-[2-(diethylamino)ethyl]-4-phenylbutanamide
CID 114924642
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate?
The IUPAC name of 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate (CID 104984749) is 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate is NC(=O)OCCNC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate?
The InChIKey is RVSQRNLPEBAGOS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c14-11(7-6-10-4-2-1-3-5-10)12(17)16-8-9-19-13(15)18/h1-5,11H,6-9,14H2,(H2,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate?
2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate has a molecular weight of 265.31 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate is sourced from PubChem (CID 104984749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).