(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C12H25N3O2S2 — CID 174360310

IUPAC(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@H](C)NC(=O)[C@@H](NSS)C(C)C
InChIInChI=1S/C12H25N3O2S2/c1-7(2)6-13-11(16)9(5)14-12(17)10(8(3)4)15-19-18/h7-10,15,18H,6H2,1-5H3,(H,13,16)(H,14,17)/t9-,10-/m0/s1
InChIKeyLEBMZYUAYXUBMW-UWVGGRQHSA-N
MW307.49 g/mol
LogP1.37
Rot. Bonds8

About (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 174360310) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID174360310
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@H](C)NC(=O)[C@@H](NSS)C(C)C
InChIInChI=1S/C12H25N3O2S2/c1-7(2)6-13-11(16)9(5)14-12(17)10(8(3)4)15-19-18/h7-10,15,18H,6H2,1-5H3,(H,13,16)(H,14,17)/t9-,10-/m0/s1
InChIKeyLEBMZYUAYXUBMW-UWVGGRQHSA-N
XLogP1.37
TPSA70.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide;hydrobromide
CID 18600444
N-(2-methylpropyl)-2-(propan-2-ylcarbamoylamino)propanamide
CID 116657699
methyl N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate
CID 116657710
2-(3-methylbutan-2-ylamino)-N-(2-methylpropyl)propanamide
CID 43087775
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
CID 86589155
2-amino-4-methoxy-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 113407134
2-(3-methylbutylamino)-N-(2-methylpropyl)propanamide
CID 43086968
2-[(2-methoxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 112684467
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156
2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
CID 116509936
2-(4-methylpentylamino)-N-(2-methylpropyl)propanamide
CID 60745845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 174360310) is (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CC(C)CNC(=O)[C@H](C)NC(=O)[C@@H](NSS)C(C)C.
What is the InChIKey of (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is LEBMZYUAYXUBMW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-7(2)6-13-11(16)9(5)14-12(17)10(8(3)4)15-19-18/h7-10,15,18H,6H2,1-5H3,(H,13,16)(H,14,17)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
(2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 307.49 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(disulfanylamino)-3-methyl-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 174360310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).