[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid

C7H16N3O5P — CID 87262460

IUPAC[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid
SMILESC[C@H](N)C(=O)N(CP(=O)(O)O)C(=O)[C@H](C)N
InChIInChI=1S/C7H16N3O5P/c1-4(8)6(11)10(3-16(13,14)15)7(12)5(2)9/h4-5H,3,8-9H2,1-2H3,(H2,13,14,15)/t4-,5-/m0/s1
InChIKeyJENHJKMLIUMLDO-WHFBIAKZSA-N
MW253.19 g/mol
LogP-1.83
Rot. Bonds4

About [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid

[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid (PubChem CID 87262460) has the molecular formula C7H16N3O5P and a molecular weight of 253.19 g/mol. Its IUPAC name is [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid
PubChem CID87262460
Molecular FormulaC7H16N3O5P
Molecular Weight253.19 g/mol
Exact Mass253.08
IUPAC Name[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid
SMILESC[C@H](N)C(=O)N(CP(=O)(O)O)C(=O)[C@H](C)N
InChIInChI=1S/C7H16N3O5P/c1-4(8)6(11)10(3-16(13,14)15)7(12)5(2)9/h4-5H,3,8-9H2,1-2H3,(H2,13,14,15)/t4-,5-/m0/s1
InChIKeyJENHJKMLIUMLDO-WHFBIAKZSA-N
XLogP-1.83
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methylpropanoyl(phosphonomethyl)amino]methylphosphonic acid
CID 162426224
[(4S)-1,4-diamino-3-oxopentyl]phosphonic acid
CID 148549360
2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]acetic acid
CID 175582504
2-amino-N,N-bis(2-methylpropyl)propanamide
CID 43588746
(2S)-2-amino-N-ethyl-N-propan-2-ylpropanamide
CID 61145665
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
[(4R)-4-amino-3-oxopentan-2-yl]phosphonic acid
CID 14541313
[(1R)-1-aminoethyl]phosphonic acid;hydrochloride
CID 88516256
2-amino-N-ethyl-N-(2-methylpropyl)propanamide
CID 43273810
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[[(2R)-2-aminopropanoyl]-methylamino]acetic acid;hydrochloride
CID 88764935
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852

Frequently Asked Questions

What is the IUPAC name of [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid?
The IUPAC name of [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid (CID 87262460) is [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid.
What is the SMILES notation for [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid?
The canonical SMILES for [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid is C[C@H](N)C(=O)N(CP(=O)(O)O)C(=O)[C@H](C)N.
What is the InChIKey of [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid?
The InChIKey is JENHJKMLIUMLDO-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H16N3O5P/c1-4(8)6(11)10(3-16(13,14)15)7(12)5(2)9/h4-5H,3,8-9H2,1-2H3,(H2,13,14,15)/t4-,5-/m0/s1.
What are the key properties of [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid?
[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid has a molecular weight of 253.19 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid is sourced from PubChem (CID 87262460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).