N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide

C13H26N4O3S — CID 90453664

IUPACN-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide
SMILES[H]/N=C(C)/C(C)=C(\N=C)N(CC)C[C@H](O)CN(C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O3S/c1-7-17(13(15-4)10(2)11(3)14)9-12(18)8-16(5)21(6,19)20/h12,14,18H,4,7-9H2,1-3,5-6H3/b13-10+,14-11+/t12-/m1/s1
InChIKeyVUBLXUPHKBTSTG-VGBRZCOJSA-N
MW318.44 g/mol
LogP0.53
Rot. Bonds9

About N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide

N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide (PubChem CID 90453664) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide
PubChem CID90453664
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide
SMILES[H]/N=C(C)/C(C)=C(\N=C)N(CC)C[C@H](O)CN(C)S(C)(=O)=O
InChIInChI=1S/C13H26N4O3S/c1-7-17(13(15-4)10(2)11(3)14)9-12(18)8-16(5)21(6,19)20/h12,14,18H,4,7-9H2,1-3,5-6H3/b13-10+,14-11+/t12-/m1/s1
InChIKeyVUBLXUPHKBTSTG-VGBRZCOJSA-N
XLogP0.53
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide (CID 90453664) is N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide is [H]/N=C(C)/C(C)=C(\N=C)N(CC)C[C@H](O)CN(C)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide?
The InChIKey is VUBLXUPHKBTSTG-VGBRZCOJSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-7-17(13(15-4)10(2)11(3)14)9-12(18)8-16(5)21(6,19)20/h12,14,18H,4,7-9H2,1-3,5-6H3/b13-10+,14-11+/t12-/m1/s1.
What are the key properties of N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide?
N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[ethyl-[(Z)-3-imino-2-methyl-1-(methylideneamino)but-1-enyl]amino]-2-hydroxypropyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90453664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).