(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C20H29N3O7 — CID 171843664

IUPAC(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C20H29N3O7/c1-23(13-14-7-3-2-4-8-14)12-6-5-9-15(18(26)27)21-20(30)22-16(19(28)29)10-11-17(24)25/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t15-,16-/m0/s1
InChIKeyONFCJAJKBSHWML-HOTGVXAUSA-N
MW423.47 g/mol
LogP1.36
Rot. Bonds14

About (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 171843664) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID171843664
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C20H29N3O7/c1-23(13-14-7-3-2-4-8-14)12-6-5-9-15(18(26)27)21-20(30)22-16(19(28)29)10-11-17(24)25/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t15-,16-/m0/s1
InChIKeyONFCJAJKBSHWML-HOTGVXAUSA-N
XLogP1.36
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71270693
5-[benzyl(methyl)amino]-4-methyl-5-oxopentanoic acid
CID 112516106
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid
CID 54167704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 171843664) is (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ONFCJAJKBSHWML-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-23(13-14-7-3-2-4-8-14)12-6-5-9-15(18(26)27)21-20(30)22-16(19(28)29)10-11-17(24)25/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 423.47 g/mol, XLogP of 1.36, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171843664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).