(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C19H31N7O7 — CID 154730686

IUPAC(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H31N7O7/c1-8(2)14(21)17(30)24-11(4-10-6-22-7-23-10)16(29)26-15(9(3)27)18(31)25-12(19(32)33)5-13(20)28/h6-9,11-12,14-15,27H,4-5,21H2,1-3H3,(H2,20,28)(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,32,33)/t9-,11+,12+,14+,15+/m1/s1
InChIKeyBYWLSTFTCYEFLE-GIEZYDSUSA-N
MW469.50 g/mol
LogP-3.27
Rot. Bonds13

About (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 154730686) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
PubChem CID154730686
Molecular FormulaC19H31N7O7
Molecular Weight469.50 g/mol
Exact Mass469.23
IUPAC Name(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H31N7O7/c1-8(2)14(21)17(30)24-11(4-10-6-22-7-23-10)16(29)26-15(9(3)27)18(31)25-12(19(32)33)5-13(20)28/h6-9,11-12,14-15,27H,4-5,21H2,1-3H3,(H2,20,28)(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,32,33)/t9-,11+,12+,14+,15+/m1/s1
InChIKeyBYWLSTFTCYEFLE-GIEZYDSUSA-N
XLogP-3.27
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 5-3.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Carnosine
CID 439224
Abaloparatide
CID 76943386
N-Acetyl-L-histidine
CID 75619
glycyl-L-histidyl-L-lysine
CID 73587
N-Acetyl-L-carnosine
CID 9903482
Apamin
CID 16133797
Atn-161
CID 9960285
Beta-Alanylhistidine
CID 9369
Homocarnosine
CID 10243361
Ala-His
CID 9837455
L-histidyl-L-leucine
CID 189008
Histidylglycine
CID 101179

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 154730686) is (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BYWLSTFTCYEFLE-GIEZYDSUSA-N. The full InChI is InChI=1S/C19H31N7O7/c1-8(2)14(21)17(30)24-11(4-10-6-22-7-23-10)16(29)26-15(9(3)27)18(31)25-12(19(32)33)5-13(20)28/h6-9,11-12,14-15,27H,4-5,21H2,1-3H3,(H2,20,28)(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,32,33)/t9-,11+,12+,14+,15+/m1/s1.
What are the key properties of (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 469.50 g/mol, XLogP of -3.27, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 154730686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).