2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid

C14H17N3O7 — CID 78046840

IUPAC2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17N3O7/c18-11(19)7-6-10(12(20)21)15-13(22)16-17-14(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,23)(H,18,19)(H,20,21)(H2,15,16,22)
InChIKeyKVNFJPWTRLNWQF-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.44
Rot. Bonds7

About 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid

2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid (PubChem CID 78046840) has the molecular formula C14H17N3O7 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
PubChem CID78046840
Molecular FormulaC14H17N3O7
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17N3O7/c18-11(19)7-6-10(12(20)21)15-13(22)16-17-14(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,23)(H,18,19)(H,20,21)(H2,15,16,22)
InChIKeyKVNFJPWTRLNWQF-UHFFFAOYSA-N
XLogP0.44
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
CID 67577410
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid (CID 78046840) is 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid is O=C(O)CCC(NC(=O)NNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid?
The InChIKey is KVNFJPWTRLNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7/c18-11(19)7-6-10(12(20)21)15-13(22)16-17-14(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,23)(H,18,19)(H,20,21)(H2,15,16,22).
What are the key properties of 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid?
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid has a molecular weight of 339.30 g/mol, XLogP of 0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid is sourced from PubChem (CID 78046840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).