(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C21H24IN3O7 — CID 46228341

IUPAC(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyXDHPABCLBICMJM-IRXDYDNUSA-N
MW557.34 g/mol
LogP2.23
Rot. Bonds12

About (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228341) has the molecular formula C21H24IN3O7 and a molecular weight of 557.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228341
Molecular FormulaC21H24IN3O7
Molecular Weight557.34 g/mol
Exact Mass557.07
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O
InChIInChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyXDHPABCLBICMJM-IRXDYDNUSA-N
XLogP2.23
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.34
LogP ≤ 52.23
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-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653052
3-[3-(Furan-2-carbonylamino)propanoylamino]-3-(4-methylphenyl)propanoic acid
CID 16322402
Methyl 2-[3-(furan-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 16331467
4-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71550900
(3-Methoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653053
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
benzyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748301
methyl (6R)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 9548393
(S)-2-(3-((R)-1-Carboxy-2-(furan-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228351
(4-methoxyphenyl)methyl (4S)-4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71653199
furfuryl-Gly-Gln-Cha-Asp-Leu-Phe-OH
CID 166634926
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 596838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228341) is (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is XDHPABCLBICMJM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 557.34 g/mol, XLogP of 2.23, 12 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-2-(furan-2-yl)ethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).