(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid

C8H14NO8P — CID 87475629

IUPAC(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
SMILESC=CC(N(O)[C@@H](CCC(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H14NO8P/c1-2-6(18(15,16)17)9(14)5(8(12)13)3-4-7(10)11/h2,5-6,14H,1,3-4H2,(H,10,11)(H,12,13)(H2,15,16,17)/t5-,6?/m0/s1
InChIKeyCBUNNKDQHFPDIT-ZBHICJROSA-N
MW283.17 g/mol
LogP-0.31
Rot. Bonds8

About (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid

(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid (PubChem CID 87475629) has the molecular formula C8H14NO8P and a molecular weight of 283.17 g/mol. Its IUPAC name is (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
PubChem CID87475629
Molecular FormulaC8H14NO8P
Molecular Weight283.17 g/mol
Exact Mass283.05
IUPAC Name(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
SMILESC=CC(N(O)[C@@H](CCC(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H14NO8P/c1-2-6(18(15,16)17)9(14)5(8(12)13)3-4-7(10)11/h2,5-6,14H,1,3-4H2,(H,10,11)(H,12,13)(H2,15,16,17)/t5-,6?/m0/s1
InChIKeyCBUNNKDQHFPDIT-ZBHICJROSA-N
XLogP-0.31
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diaminomethylideneamino)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanoic acid
CID 87477675
5-amino-2-[bis(1-phosphonoprop-2-enyl)amino]-5-oxopentanoic acid
CID 87490662
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
CID 57114411
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
2-(2-phosphonopent-4-enyl)pentanedioic acid
CID 19357820
2-[bis(1-phosphonoprop-2-enyl)amino]propanoic acid
CID 87495989
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
(2R)-2-[carbamoyl(formyl)amino]pentanedioic acid
CID 155208828
3-phosphonopentane-1,1,5-tricarboxylic acid
CID 88804998
2-[bis(1-carboxyethyl)amino]pentanedioic acid
CID 22280241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid (CID 87475629) is (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid is C=CC(N(O)[C@@H](CCC(=O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid?
The InChIKey is CBUNNKDQHFPDIT-ZBHICJROSA-N. The full InChI is InChI=1S/C8H14NO8P/c1-2-6(18(15,16)17)9(14)5(8(12)13)3-4-7(10)11/h2,5-6,14H,1,3-4H2,(H,10,11)(H,12,13)(H2,15,16,17)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid?
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid has a molecular weight of 283.17 g/mol, XLogP of -0.31, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid is sourced from PubChem (CID 87475629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).