(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid

C15H21N2O8P — CID 143672053

IUPAC(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
SMILESNC(=O)N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)c(P)c1
InChIInChI=1S/C9H11O3P.C6H10N2O5/c10-7-3-1-6(5-8(7)13)2-4-9(11)12;7-6(13)8-3(5(11)12)1-2-4(9)10/h1,3,5,10H,2,4,13H2,(H,11,12);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t;3-/m.0/s1
InChIKeyJTSIUSXKMQZLSF-HVDRVSQOSA-N
MW388.31 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid

(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid (PubChem CID 143672053) has the molecular formula C15H21N2O8P and a molecular weight of 388.31 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
PubChem CID143672053
Molecular FormulaC15H21N2O8P
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
SMILESNC(=O)N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)c(P)c1
InChIInChI=1S/C9H11O3P.C6H10N2O5/c10-7-3-1-6(5-8(7)13)2-4-9(11)12;7-6(13)8-3(5(11)12)1-2-4(9)10/h1,3,5,10H,2,4,13H2,(H,11,12);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t;3-/m.0/s1
InChIKeyJTSIUSXKMQZLSF-HVDRVSQOSA-N
XLogP-0.12
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18231946
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18484319

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid (CID 143672053) is (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid is NC(=O)N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCc1ccc(O)c(P)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid?
The InChIKey is JTSIUSXKMQZLSF-HVDRVSQOSA-N. The full InChI is InChI=1S/C9H11O3P.C6H10N2O5/c10-7-3-1-6(5-8(7)13)2-4-9(11)12;7-6(13)8-3(5(11)12)1-2-4(9)10/h1,3,5,10H,2,4,13H2,(H,11,12);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t;3-/m.0/s1.
What are the key properties of (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid?
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid has a molecular weight of 388.31 g/mol, XLogP of -0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid is sourced from PubChem (CID 143672053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).