(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C19H26IN3O6S — CID 46228323

IUPAC(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKeyAWPLYTCEHNMVNJ-GJZGRUSLSA-N
MW551.40 g/mol
LogP2.15
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228323) has the molecular formula C19H26IN3O6S and a molecular weight of 551.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228323
Molecular FormulaC19H26IN3O6S
Molecular Weight551.40 g/mol
Exact Mass551.06
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKeyAWPLYTCEHNMVNJ-GJZGRUSLSA-N
XLogP2.15
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.40
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
Benzoyl-dl-methionine
CID 295480
H-Cpa-Gly-Gly-Phe-Met-OH
CID 11250396
N~2~-{[(1s)-1-Carboxybut-3-En-1-Yl]carbamoyl}-N~6~-[(4-Iodophenyl)carbonyl]-L-Lysine
CID 44468183
N~2~-[(1-Carboxycyclopropyl)carbamoyl]-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46227613
N~2~-{[(1s)-1-Carboxybut-3-Yn-1-Yl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228331
(2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
CID 146035548
N-(3-Methylbenzoyl)methionine
CID 3829103
N-Benzoyl-L-cysteine
CID 22970171
(2S)-2-[[(3S)-3-carboxy-3-[(4-iodobenzoyl)amino]propyl]carbamoylamino]pentanedioic acid
CID 149751696
(2S)-2-[[(2R)-2-carboxy-2-[(4-iodobenzoyl)amino]ethyl]carbamoylamino]pentanedioic acid
CID 152021787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228323) is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is AWPLYTCEHNMVNJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 551.40 g/mol, XLogP of 2.15, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).