(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C19H36N2O6 — CID 88704695

IUPAC(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O6/c1-8-12(4)16(20)17(24)26-14(10-15(22)23)13(9-11(2)3)21-18(25)27-19(5,6)7/h11-14,16H,8-10,20H2,1-7H3,(H,21,25)(H,22,23)/t12-,13-,14-,16-/m0/s1
InChIKeyVXSSJQYUYHTQJF-YXWQFLTLSA-N
MW388.51 g/mol
LogP2.69
Rot. Bonds10

About (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 88704695) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID88704695
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O6/c1-8-12(4)16(20)17(24)26-14(10-15(22)23)13(9-11(2)3)21-18(25)27-19(5,6)7/h11-14,16H,8-10,20H2,1-7H3,(H,21,25)(H,22,23)/t12-,13-,14-,16-/m0/s1
InChIKeyVXSSJQYUYHTQJF-YXWQFLTLSA-N
XLogP2.69
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
CID 88705166
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 88704695) is (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC[C@H](C)[C@H](N)C(=O)O[C@@H](CC(=O)O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is VXSSJQYUYHTQJF-YXWQFLTLSA-N. The full InChI is InChI=1S/C19H36N2O6/c1-8-12(4)16(20)17(24)26-14(10-15(22)23)13(9-11(2)3)21-18(25)27-19(5,6)7/h11-14,16H,8-10,20H2,1-7H3,(H,21,25)(H,22,23)/t12-,13-,14-,16-/m0/s1.
What are the key properties of (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 388.51 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 88704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).