(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid

C15H25N3O8 — CID 159122174

IUPAC(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
SMILESCC(O)[C@@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C15H25N3O8/c1-7(20)10(15(25)26)4-9(21)2-8(3-13(17)23)14(24)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,24)(H,25,26)/t7?,8-,10+,11-/m0/s1
InChIKeyKFVGHIAGJFVQQZ-WSCRGHCUSA-N
MW375.38 g/mol
LogP-3.09
Rot. Bonds13

About (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid

(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid (PubChem CID 159122174) has the molecular formula C15H25N3O8 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
PubChem CID159122174
Molecular FormulaC15H25N3O8
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
SMILESCC(O)[C@@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C15H25N3O8/c1-7(20)10(15(25)26)4-9(21)2-8(3-13(17)23)14(24)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,24)(H,25,26)/t7?,8-,10+,11-/m0/s1
InChIKeyKFVGHIAGJFVQQZ-WSCRGHCUSA-N
XLogP-3.09
TPSA210.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 5-3.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
CID 158794002
(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
CID 148663177
(2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate
CID 158280843
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744744
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 10202516
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18219356
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The IUPAC name of (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid (CID 159122174) is (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid.
What is the SMILES notation for (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The canonical SMILES for (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid is CC(O)[C@@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The InChIKey is KFVGHIAGJFVQQZ-WSCRGHCUSA-N. The full InChI is InChI=1S/C15H25N3O8/c1-7(20)10(15(25)26)4-9(21)2-8(3-13(17)23)14(24)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,24)(H,25,26)/t7?,8-,10+,11-/m0/s1.
What are the key properties of (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid has a molecular weight of 375.38 g/mol, XLogP of -3.09, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid is sourced from PubChem (CID 159122174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).