(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid

C12H20FN3O5 — CID 175702889

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)F
InChIInChI=1S/C12H20FN3O5/c1-5(2)9(14)12(21)15-6(3)11(20)16-7(10(13)19)4-8(17)18/h5-7,9H,4,14H2,1-3H3,(H,15,21)(H,16,20)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeyZEKYSKZCNXHOGE-ZKWXMUAHSA-N
MW305.31 g/mol
LogP-1.07
Rot. Bonds8

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid (PubChem CID 175702889) has the molecular formula C12H20FN3O5 and a molecular weight of 305.31 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid
PubChem CID175702889
Molecular FormulaC12H20FN3O5
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)F
InChIInChI=1S/C12H20FN3O5/c1-5(2)9(14)12(21)15-6(3)11(20)16-7(10(13)19)4-8(17)18/h5-7,9H,4,14H2,1-3H3,(H,15,21)(H,16,20)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeyZEKYSKZCNXHOGE-ZKWXMUAHSA-N
XLogP-1.07
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

L-Valyl-L-valine
CID 107475
Ile-Asp
CID 14304554
Aspartylleucine
CID 332962
Val-Asp
CID 7009608
Asparaginylvaline
CID 18218188
Leu-Asp
CID 3328705
Glycyl-alanyl-valine
CID 129439
(S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid
CID 44301469
Asp-Leu-Gly
CID 118736097
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
L-Isoleucyl-L-aspartic acid
CID 44298592
L-Aspartic acid, L-leucyl-
CID 7019087

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid (CID 175702889) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)F.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid?
The InChIKey is ZEKYSKZCNXHOGE-ZKWXMUAHSA-N. The full InChI is InChI=1S/C12H20FN3O5/c1-5(2)9(14)12(21)15-6(3)11(20)16-7(10(13)19)4-8(17)18/h5-7,9H,4,14H2,1-3H3,(H,15,21)(H,16,20)(H,17,18)/t6-,7-,9-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid has a molecular weight of 305.31 g/mol, XLogP of -1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-fluoro-4-oxobutanoic acid is sourced from PubChem (CID 175702889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).