(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid

C11H23N4O8PS — CID 162874256

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[S@@](C)(=O)=NP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H23N4O8PS/c1-6(9(16)14-7(2)11(18)19)13-10(17)8(12)4-5-25(3,23)15-24(20,21)22/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t6-,7-,8-,25+/m0/s1
InChIKeyBLHBHYHQDXRTCR-KGONQNTNSA-N
MW402.37 g/mol
LogP-2.01
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 162874256) has the molecular formula C11H23N4O8PS and a molecular weight of 402.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID162874256
Molecular FormulaC11H23N4O8PS
Molecular Weight402.37 g/mol
Exact Mass402.10
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[S@@](C)(=O)=NP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H23N4O8PS/c1-6(9(16)14-7(2)11(18)19)13-10(17)8(12)4-5-25(3,23)15-24(20,21)22/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t6-,7-,8-,25+/m0/s1
InChIKeyBLHBHYHQDXRTCR-KGONQNTNSA-N
XLogP-2.01
TPSA208.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
CID 18611958
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
CID 54757798
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid (CID 162874256) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[S@@](C)(=O)=NP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is BLHBHYHQDXRTCR-KGONQNTNSA-N. The full InChI is InChI=1S/C11H23N4O8PS/c1-6(9(16)14-7(2)11(18)19)13-10(17)8(12)4-5-25(3,23)15-24(20,21)22/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t6-,7-,8-,25+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 402.37 g/mol, XLogP of -2.01, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 162874256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).