[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid

C20H25N3O3 — CID 123535046

IUPAC[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid
SMILESC[C@H](N)C(=O)NC[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-15(21)19(24)22-13-18(12-16-8-4-2-5-9-16)23(20(25)26)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3,(H,22,24)(H,25,26)/t15-,18-/m0/s1
InChIKeyUUTKSUXWAMLFGY-YJBOKZPZSA-N
MW355.44 g/mol
LogP2.24
Rot. Bonds8

About [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid

[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid (PubChem CID 123535046) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid
PubChem CID123535046
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid
SMILESC[C@H](N)C(=O)NC[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-15(21)19(24)22-13-18(12-16-8-4-2-5-9-16)23(20(25)26)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3,(H,22,24)(H,25,26)/t15-,18-/m0/s1
InChIKeyUUTKSUXWAMLFGY-YJBOKZPZSA-N
XLogP2.24
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
(2R)-2-[benzyl(propanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741850
(2S)-2-amino-N-[2-(dimethylamino)-4-methylpentyl]-3-phenylpropanamide
CID 61274682
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-amino-N-(2-phenylpropyl)propanamide
CID 60703339
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid (CID 123535046) is [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid is C[C@H](N)C(=O)NC[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid?
The InChIKey is UUTKSUXWAMLFGY-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(21)19(24)22-13-18(12-16-8-4-2-5-9-16)23(20(25)26)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14,21H2,1H3,(H,22,24)(H,25,26)/t15-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid?
[(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid has a molecular weight of 355.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 123535046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).