2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid

C22H29N3O3S — CID 87356089

IUPAC2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H29N3O3S/c1-14(2)10-20(22(27)28)25-21(26)18-9-8-17(24-12-16(23)13-29)11-19(18)15-6-4-3-5-7-15/h3-9,11,14,16,20,24,29H,10,12-13,23H2,1-2H3,(H,25,26)(H,27,28)/t16-,20?/m1/s1
InChIKeyIIPCWBJMJZVLOK-QRIPLOBPSA-N
MW415.56 g/mol
LogP3.25
Rot. Bonds10

About 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid

2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 87356089) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
PubChem CID87356089
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H29N3O3S/c1-14(2)10-20(22(27)28)25-21(26)18-9-8-17(24-12-16(23)13-29)11-19(18)15-6-4-3-5-7-15/h3-9,11,14,16,20,24,29H,10,12-13,23H2,1-2H3,(H,25,26)(H,27,28)/t16-,20?/m1/s1
InChIKeyIIPCWBJMJZVLOK-QRIPLOBPSA-N
XLogP3.25
TPSA104.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
CID 3012116
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
CID 163894721
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 87776672
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 87867351
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate
CID 67601544
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid
CID 23436203
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
CID 59927003
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid (CID 87356089) is 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is IIPCWBJMJZVLOK-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-14(2)10-20(22(27)28)25-21(26)18-9-8-17(24-12-16(23)13-29)11-19(18)15-6-4-3-5-7-15/h3-9,11,14,16,20,24,29H,10,12-13,23H2,1-2H3,(H,25,26)(H,27,28)/t16-,20?/m1/s1.
What are the key properties of 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 415.56 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 87356089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).