(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid

C11H15N2O6P — CID 45275687

IUPAC(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cccc(P(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C11H15N2O6P/c12-9(11(15)16)4-5-10(14)13-7-2-1-3-8(6-7)20(17,18)19/h1-3,6,9H,4-5,12H2,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyGUIBWPUYFORIJX-VIFPVBQESA-N
MW302.22 g/mol
LogP-0.38
Rot. Bonds6

About (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid

(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid (PubChem CID 45275687) has the molecular formula C11H15N2O6P and a molecular weight of 302.22 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
PubChem CID45275687
Molecular FormulaC11H15N2O6P
Molecular Weight302.22 g/mol
Exact Mass302.07
IUPAC Name(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cccc(P(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C11H15N2O6P/c12-9(11(15)16)4-5-10(14)13-7-2-1-3-8(6-7)20(17,18)19/h1-3,6,9H,4-5,12H2,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyGUIBWPUYFORIJX-VIFPVBQESA-N
XLogP-0.38
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220
methyl (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoate
CID 10705950
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
CID 155319755
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
CID 139477651
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid (CID 45275687) is (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid is N[C@@H](CCC(=O)Nc1cccc(P(=O)(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid?
The InChIKey is GUIBWPUYFORIJX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N2O6P/c12-9(11(15)16)4-5-10(14)13-7-2-1-3-8(6-7)20(17,18)19/h1-3,6,9H,4-5,12H2,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid?
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid has a molecular weight of 302.22 g/mol, XLogP of -0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid is sourced from PubChem (CID 45275687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).