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

C21H29N3O8 — CID 118706014

IUPAC(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C21H29N3O8/c1-14(25)24(13-15-7-3-2-4-8-15)12-6-5-9-16(19(28)29)22-21(32)23-17(20(30)31)10-11-18(26)27/h2-4,7-8,16-17H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)/t16-,17-/m0/s1
InChIKeyYIJMXTFVFALJLH-IRXDYDNUSA-N
MW451.48 g/mol
LogP1.28
Rot. Bonds14

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

(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 118706014) has the molecular formula C21H29N3O8 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID118706014
Molecular FormulaC21H29N3O8
Molecular Weight451.48 g/mol
Exact Mass451.20
IUPAC Name(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIInChI=1S/C21H29N3O8/c1-14(25)24(13-15-7-3-2-4-8-15)12-6-5-9-16(19(28)29)22-21(32)23-17(20(30)31)10-11-18(26)27/h2-4,7-8,16-17H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)/t16-,17-/m0/s1
InChIKeyYIJMXTFVFALJLH-IRXDYDNUSA-N
XLogP1.28
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.28
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

Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
N-({(1s)-5-[acetyl(4-Bromobenzyl)amino]-1-Carboxypentyl}carbamoyl)-L-Glutamic Acid
CID 74627713
Iofolastat (123I)
CID 25194767
N-benzoylglutamic acid
CID 111218
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
L-phenylalanyl-L-glutamic acid
CID 151134
N-Benzoyl-L-glutamic acid
CID 11345724
N~2~-{[(1s)-1-Carboxybut-3-En-1-Yl]carbamoyl}-N~6~-[(4-Iodophenyl)carbonyl]-L-Lysine
CID 44468183
(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134693711
(2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
CID 146035548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 118706014) is (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)N(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-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YIJMXTFVFALJLH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N3O8/c1-14(25)24(13-15-7-3-2-4-8-15)12-6-5-9-16(19(28)29)22-21(32)23-17(20(30)31)10-11-18(26)27/h2-4,7-8,16-17H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 451.48 g/mol, XLogP of 1.28, 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-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118706014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).