(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid

C26H29IN2O3S — CID 163894721

IUPAC(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](I)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C26H29IN2O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1
InChIKeyQEPZEKDCNLBEFF-KOSHJBKYSA-N
MW576.50 g/mol
LogP5.88
Rot. Bonds10

About (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 163894721) has the molecular formula C26H29IN2O3S and a molecular weight of 576.50 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
PubChem CID163894721
Molecular FormulaC26H29IN2O3S
Molecular Weight576.50 g/mol
Exact Mass576.09
IUPAC Name(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](I)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C26H29IN2O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1
InChIKeyQEPZEKDCNLBEFF-KOSHJBKYSA-N
XLogP5.88
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
CID 87356089
methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
CID 10600813
[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
CID 3012116
4-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4974681
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
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)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
CID 20624071
(2R)-4-methyl-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]pentanoic acid
CID 119364440
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid (CID 163894721) is (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](I)CS)cc1-c1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is QEPZEKDCNLBEFF-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H29IN2O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 576.50 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 163894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).