(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid

C22H28N4O4 — CID 118734277

IUPAC(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-13(2)19(22(29)30)26-20(27)15-9-11-18(17(24)12-15)25-21(28)16(23)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,16,19H,8,10,23-24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t16-,19-/m0/s1
InChIKeyFOWOQAULVRDYBB-LPHOPBHVSA-N
MW412.49 g/mol
LogP2.01
Rot. Bonds9

About (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 118734277) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
PubChem CID118734277
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-13(2)19(22(29)30)26-20(27)15-9-11-18(17(24)12-15)25-21(28)16(23)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,16,19H,8,10,23-24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t16-,19-/m0/s1
InChIKeyFOWOQAULVRDYBB-LPHOPBHVSA-N
XLogP2.01
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
CID 56659990
3-amino-N-ethyl-4-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100636946
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
CID 104983994
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999
3-amino-4-(4-phenylbutan-2-ylamino)-N-propylbenzamide
CID 133167175
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
CID 118734170
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid (CID 118734277) is (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is FOWOQAULVRDYBB-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13(2)19(22(29)30)26-20(27)15-9-11-18(17(24)12-15)25-21(28)16(23)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,16,19H,8,10,23-24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t16-,19-/m0/s1.
What are the key properties of (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118734277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).