(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid

C18H31N3O8S — CID 158942824

IUPAC(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid
SMILESCCC(C)[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N3O8S/c1-3-9(2)14(20)15(23)21-13(18(28)29)5-4-11(22)6-10(16(24)25)7-30-8-12(19)17(26)27/h9-10,12-14H,3-8,19-20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)(H,28,29)/t9?,10?,12-,13+,14-/m0/s1
InChIKeyJKLSDVIIAVVEHO-AADCXKMSSA-N
MW449.53 g/mol
LogP-0.49
Rot. Bonds16

About (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid

(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid (PubChem CID 158942824) has the molecular formula C18H31N3O8S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid
PubChem CID158942824
Molecular FormulaC18H31N3O8S
Molecular Weight449.53 g/mol
Exact Mass449.18
IUPAC Name(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid
SMILESCCC(C)[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N3O8S/c1-3-9(2)14(20)15(23)21-13(18(28)29)5-4-11(22)6-10(16(24)25)7-30-8-12(19)17(26)27/h9-10,12-14H,3-8,19-20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)(H,28,29)/t9?,10?,12-,13+,14-/m0/s1
InChIKeyJKLSDVIIAVVEHO-AADCXKMSSA-N
XLogP-0.49
TPSA210.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid?
The IUPAC name of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid (CID 158942824) is (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid.
What is the SMILES notation for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid?
The canonical SMILES for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid is CCC(C)[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid?
The InChIKey is JKLSDVIIAVVEHO-AADCXKMSSA-N. The full InChI is InChI=1S/C18H31N3O8S/c1-3-9(2)14(20)15(23)21-13(18(28)29)5-4-11(22)6-10(16(24)25)7-30-8-12(19)17(26)27/h9-10,12-14H,3-8,19-20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)(H,28,29)/t9?,10?,12-,13+,14-/m0/s1.
What are the key properties of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid?
(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid has a molecular weight of 449.53 g/mol, XLogP of -0.49, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 158942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).