(2R)-2-amino-4-methanethioylpentanedioic acid

C6H9NO4S — CID 87753944

IUPAC(2R)-2-amino-4-methanethioylpentanedioic acid
SMILESN[C@H](CC(C=S)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO4S/c7-4(6(10)11)1-3(2-12)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1
InChIKeyPYVCMDDFQNDUTF-SRBOSORUSA-N
MW191.21 g/mol
LogP-0.51
Rot. Bonds5

About (2R)-2-amino-4-methanethioylpentanedioic acid

(2R)-2-amino-4-methanethioylpentanedioic acid (PubChem CID 87753944) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (2R)-2-amino-4-methanethioylpentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-methanethioylpentanedioic acid
PubChem CID87753944
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(2R)-2-amino-4-methanethioylpentanedioic acid
SMILESN[C@H](CC(C=S)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO4S/c7-4(6(10)11)1-3(2-12)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1
InChIKeyPYVCMDDFQNDUTF-SRBOSORUSA-N
XLogP-0.51
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4,6-triaminoheptanedioic acid
CID 71362819
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-methanethioylbutanedioic acid
CID 54270659
(2S,4S)-2,5-diamino-4-(18F)fluoropentanoic acid
CID 46207589
(2S)-2-amino-4-(114C)methyl(514C)pentanoic acid
CID 10240856
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-4-formyloxypentanedioic acid
CID 176766675
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
2-amino-4-hydroxypentanoic acid
CID 14021586
(2S)-2-amino-4,4-difluorobutanoic acid;hydrochloride
CID 87593555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methanethioylpentanedioic acid?
The IUPAC name of (2R)-2-amino-4-methanethioylpentanedioic acid (CID 87753944) is (2R)-2-amino-4-methanethioylpentanedioic acid.
What is the SMILES notation for (2R)-2-amino-4-methanethioylpentanedioic acid?
The canonical SMILES for (2R)-2-amino-4-methanethioylpentanedioic acid is N[C@H](CC(C=S)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-methanethioylpentanedioic acid?
The InChIKey is PYVCMDDFQNDUTF-SRBOSORUSA-N. The full InChI is InChI=1S/C6H9NO4S/c7-4(6(10)11)1-3(2-12)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1.
What are the key properties of (2R)-2-amino-4-methanethioylpentanedioic acid?
(2R)-2-amino-4-methanethioylpentanedioic acid has a molecular weight of 191.21 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methanethioylpentanedioic acid is sourced from PubChem (CID 87753944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).