(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid

C19H29N3O5 — CID 174895613

IUPAC(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)CCN(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-19(2,3)9-10-22(15(18(26)27)12-16(20)23)21-14(17(24)25)11-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3,(H2,20,23)(H,24,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyIOJSONDFJLFZIX-GJZGRUSLSA-N
MW379.46 g/mol
LogP1.25
Rot. Bonds11

About (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid (PubChem CID 174895613) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid
PubChem CID174895613
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)CCN(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C19H29N3O5/c1-19(2,3)9-10-22(15(18(26)27)12-16(20)23)21-14(17(24)25)11-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3,(H2,20,23)(H,24,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyIOJSONDFJLFZIX-GJZGRUSLSA-N
XLogP1.25
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
CID 54048659
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18233447
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid (CID 174895613) is (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid is CC(C)(C)CCN(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid?
The InChIKey is IOJSONDFJLFZIX-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)9-10-22(15(18(26)27)12-16(20)23)21-14(17(24)25)11-13-7-5-4-6-8-13/h4-8,14-15,21H,9-12H2,1-3H3,(H2,20,23)(H,24,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 174895613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).