(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid

C7H16N2O10P2 — CID 87479151

IUPAC(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H16N2O10P2/c10-6(11)2-1-5(8-13)7(12)9(3-20(14,15)16)4-21(17,18)19/h5,8,13H,1-4H2,(H,10,11)(H2,14,15,16)(H2,17,18,19)/t5-/m0/s1
InChIKeyBIVKKHGXERLYSJ-YFKPBYRVSA-N
MW350.16 g/mol
LogP-1.70
Rot. Bonds9

About (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid

(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid (PubChem CID 87479151) has the molecular formula C7H16N2O10P2 and a molecular weight of 350.16 g/mol. Its IUPAC name is (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid
PubChem CID87479151
Molecular FormulaC7H16N2O10P2
Molecular Weight350.16 g/mol
Exact Mass350.03
IUPAC Name(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H16N2O10P2/c10-6(11)2-1-5(8-13)7(12)9(3-20(14,15)16)4-21(17,18)19/h5,8,13H,1-4H2,(H,10,11)(H2,14,15,16)(H2,17,18,19)/t5-/m0/s1
InChIKeyBIVKKHGXERLYSJ-YFKPBYRVSA-N
XLogP-1.70
TPSA204.93 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.16
LogP ≤ 5-1.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-5-(carbamoylamino)-2-(hydroxyamino)pentanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 140554594
[2-methylpropanoyl(phosphonomethyl)amino]methylphosphonic acid
CID 162426224
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87462971
4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
(2S)-6-amino-2-[(carbamoylamino)-[(2S)-4-carboxy-2-(hydroxyamino)butanoyl]amino]hexanoic acid
CID 175843988
4-hydrazinyl-5-oxohexanoic acid
CID 88944319
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25153548
3-phosphonopentane-1,1,5-tricarboxylic acid
CID 88804998
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid (CID 87479151) is (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid is O=C(O)CC[C@H](NO)C(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid?
The InChIKey is BIVKKHGXERLYSJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H16N2O10P2/c10-6(11)2-1-5(8-13)7(12)9(3-20(14,15)16)4-21(17,18)19/h5,8,13H,1-4H2,(H,10,11)(H2,14,15,16)(H2,17,18,19)/t5-/m0/s1.
What are the key properties of (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid?
(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid has a molecular weight of 350.16 g/mol, XLogP of -1.70, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 87479151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).