(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid

C14H16N2O7 — CID 11393150

IUPAC(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O7/c17-10(18)7-6-9(12(19)20)15-14(23)16-11(13(21)22)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t9-,11-/m0/s1
InChIKeyBHWSUJZHJLACCJ-ONGXEEELSA-N
MW324.29 g/mol
LogP0.43
Rot. Bonds8

About (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid (PubChem CID 11393150) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid
PubChem CID11393150
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O7/c17-10(18)7-6-9(12(19)20)15-14(23)16-11(13(21)22)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t9-,11-/m0/s1
InChIKeyBHWSUJZHJLACCJ-ONGXEEELSA-N
XLogP0.43
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

Phenylacetylglutamine
CID 92258
gamma-L-Glutamyl-L-phenylalanine
CID 111299
N-Carbamoylphenylalanine
CID 446054
Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
N-benzoylglutamic acid
CID 111218
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine
CID 446056
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
L-phenylalanyl-L-glutamic acid
CID 151134
N-Acetyl-DL-phenylglycine
CID 85935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid (CID 11393150) is (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid?
The InChIKey is BHWSUJZHJLACCJ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H16N2O7/c17-10(18)7-6-9(12(19)20)15-14(23)16-11(13(21)22)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid has a molecular weight of 324.29 g/mol, XLogP of 0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-carboxy(phenyl)methyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 11393150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).