(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid

C12H24N3O7P — CID 10450707

IUPAC(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NC(C)P(=O)(O)O
InChIInChI=1S/C12H24N3O7P/c1-6(2)10(11(17)14-7(3)23(20,21)22)15-9(16)5-4-8(13)12(18)19/h6-8,10H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t7?,8-,10-/m0/s1
InChIKeyBTBLNZFPVCJWSM-CFGJQEBVSA-N
MW353.31 g/mol
LogP-1.04
Rot. Bonds9

About (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10450707) has the molecular formula C12H24N3O7P and a molecular weight of 353.31 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10450707
Molecular FormulaC12H24N3O7P
Molecular Weight353.31 g/mol
Exact Mass353.14
IUPAC Name(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NC(C)P(=O)(O)O
InChIInChI=1S/C12H24N3O7P/c1-6(2)10(11(17)14-7(3)23(20,21)22)15-9(16)5-4-8(13)12(18)19/h6-8,10H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t7?,8-,10-/m0/s1
InChIKeyBTBLNZFPVCJWSM-CFGJQEBVSA-N
XLogP-1.04
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25099093
(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56967921
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid (CID 10450707) is (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NC(C)P(=O)(O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BTBLNZFPVCJWSM-CFGJQEBVSA-N. The full InChI is InChI=1S/C12H24N3O7P/c1-6(2)10(11(17)14-7(3)23(20,21)22)15-9(16)5-4-8(13)12(18)19/h6-8,10H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t7?,8-,10-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 353.31 g/mol, XLogP of -1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10450707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).