1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol

C13H31ClN3O6P — CID 144923636

IUPAC1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
SMILESCC.CCCC(N)C(=O)N[C@@H](CCl)C(=O)NC(C)P(=O)(O)O.CO
InChIInChI=1S/C10H21ClN3O5P.C2H6.CH4O/c1-3-4-7(12)9(15)14-8(5-11)10(16)13-6(2)20(17,18)19;2*1-2/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H2,17,18,19);1-2H3;2H,1H3/t6?,7?,8-;;/m0../s1
InChIKeyGZJABDWVWAGHIT-QBCDXEMOSA-N
MW391.83 g/mol
LogP0.11
Rot. Bonds8

About 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol

1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol (PubChem CID 144923636) has the molecular formula C13H31ClN3O6P and a molecular weight of 391.83 g/mol. Its IUPAC name is 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol.

Molecular Properties

Compound Name1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
PubChem CID144923636
Molecular FormulaC13H31ClN3O6P
Molecular Weight391.83 g/mol
Exact Mass391.16
IUPAC Name1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
SMILESCC.CCCC(N)C(=O)N[C@@H](CCl)C(=O)NC(C)P(=O)(O)O.CO
InChIInChI=1S/C10H21ClN3O5P.C2H6.CH4O/c1-3-4-7(12)9(15)14-8(5-11)10(16)13-6(2)20(17,18)19;2*1-2/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H2,17,18,19);1-2H3;2H,1H3/t6?,7?,8-;;/m0../s1
InChIKeyGZJABDWVWAGHIT-QBCDXEMOSA-N
XLogP0.11
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.83
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid
CID 158241330
[(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]-methylamino]ethyl]phosphonic acid
CID 54516625
3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
CID 54114597
2-(2-aminopentanoylamino)-4-methylpentanoic acid
CID 5095064
(2R)-2-amino-N-[1-(diethylamino)propan-2-yl]pentanamide
CID 103814036
2-amino-N-(3-methylbutan-2-yl)pentanamide
CID 43650228
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2R)-2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
CID 103795688
2-amino-N-propylpentanamide
CID 43649977
4-amino-2-[[(2R)-2-aminopentanoyl]amino]-4-oxobutanoic acid
CID 103868880
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol?
The IUPAC name of 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol (CID 144923636) is 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol.
What is the SMILES notation for 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol?
The canonical SMILES for 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol is CC.CCCC(N)C(=O)N[C@@H](CCl)C(=O)NC(C)P(=O)(O)O.CO.
What is the InChIKey of 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol?
The InChIKey is GZJABDWVWAGHIT-QBCDXEMOSA-N. The full InChI is InChI=1S/C10H21ClN3O5P.C2H6.CH4O/c1-3-4-7(12)9(15)14-8(5-11)10(16)13-6(2)20(17,18)19;2*1-2/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H2,17,18,19);1-2H3;2H,1H3/t6?,7?,8-;;/m0../s1.
What are the key properties of 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol?
1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol has a molecular weight of 391.83 g/mol, XLogP of 0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol is sourced from PubChem (CID 144923636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).