(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide

C11H21N3O3S2 — CID 46882280

IUPAC(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O
InChIInChI=1S/C11H21N3O3S2/c1-6(2)3-7(10(12)16)14-11(17)8(4-18)13-9(15)5-19/h6-8,18-19H,3-5H2,1-2H3,(H2,12,16)(H,13,15)(H,14,17)/t7-,8-/m0/s1
InChIKeyYQVPTMFTAZJKLC-YUMQZZPRSA-N
MW307.44 g/mol
LogP-0.65
Rot. Bonds8

About (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide

(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide (PubChem CID 46882280) has the molecular formula C11H21N3O3S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide
PubChem CID46882280
Molecular FormulaC11H21N3O3S2
Molecular Weight307.44 g/mol
Exact Mass307.10
IUPAC Name(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O
InChIInChI=1S/C11H21N3O3S2/c1-6(2)3-7(10(12)16)14-11(17)8(4-18)13-9(15)5-19/h6-8,18-19H,3-5H2,1-2H3,(H2,12,16)(H,13,15)(H,14,17)/t7-,8-/m0/s1
InChIKeyYQVPTMFTAZJKLC-YUMQZZPRSA-N
XLogP-0.65
TPSA101.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 4005
CID 4005
CID 21635794
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CID 51361442
CID 51361442
CID 18218221
CID 18218221
CID 14759316
CID 14759316
CID 10041481
CID 10041481
CID 7021411
CID 7021411
CID 7021818
CID 7021818
CID 14186625
CID 14186625
CID 44351835
CID 44351835
CID 155530419
CID 155530419
CID 6950977
CID 6950977

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide (CID 46882280) is (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide?
The InChIKey is YQVPTMFTAZJKLC-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21N3O3S2/c1-6(2)3-7(10(12)16)14-11(17)8(4-18)13-9(15)5-19/h6-8,18-19H,3-5H2,1-2H3,(H2,12,16)(H,13,15)(H,14,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide?
(2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide has a molecular weight of 307.44 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 46882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).