2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid

C18H27N3O5 — CID 143672051

IUPAC2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
SMILESCc1ccc(CNCCCCC(NC(=O)NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-13-5-7-14(8-6-13)12-19-10-3-2-4-15(17(24)25)21-18(26)20-11-9-16(22)23/h5-8,15,19H,2-4,9-12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyIQVPFVPXXGGVAL-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.48
Rot. Bonds12

About 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid

2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid (PubChem CID 143672051) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
PubChem CID143672051
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
SMILESCc1ccc(CNCCCCC(NC(=O)NCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-13-5-7-14(8-6-13)12-19-10-3-2-4-15(17(24)25)21-18(26)20-11-9-16(22)23/h5-8,15,19H,2-4,9-12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyIQVPFVPXXGGVAL-UHFFFAOYSA-N
XLogP1.48
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid
CID 155441269
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
CID 159392850

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid?
The IUPAC name of 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid (CID 143672051) is 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid?
The canonical SMILES for 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid is Cc1ccc(CNCCCCC(NC(=O)NCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid?
The InChIKey is IQVPFVPXXGGVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-13-5-7-14(8-6-13)12-19-10-3-2-4-15(17(24)25)21-18(26)20-11-9-16(22)23/h5-8,15,19H,2-4,9-12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26).
What are the key properties of 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid?
2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.48, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 143672051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).