(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

C11H23N3O5 — CID 107852819

IUPAC(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H23N3O5/c1-7(2)9(12)10(19)13-3-8(18)14-11(4-15,5-16)6-17/h7,9,15-17H,3-6,12H2,1-2H3,(H,13,19)(H,14,18)/t9-/m0/s1
InChIKeyYDZWYWGRIWIZOV-VIFPVBQESA-N
MW277.32 g/mol
LogP-3.08
Rot. Bonds8

About (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 107852819) has the molecular formula C11H23N3O5 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
PubChem CID107852819
Molecular FormulaC11H23N3O5
Molecular Weight277.32 g/mol
Exact Mass277.16
IUPAC Name(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H23N3O5/c1-7(2)9(12)10(19)13-3-8(18)14-11(4-15,5-16)6-17/h7,9,15-17H,3-6,12H2,1-2H3,(H,13,19)(H,14,18)/t9-/m0/s1
InChIKeyYDZWYWGRIWIZOV-VIFPVBQESA-N
XLogP-3.08
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.32
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylbutanamide
CID 107852750
(2S)-2-amino-N-[2-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 104873662
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107852756
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
(2S)-2-amino-N-[2-(2-cyclopentylethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961987
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]acetamide
CID 107852760
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (CID 107852819) is (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NC(CO)(CO)CO.
What is the InChIKey of (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is YDZWYWGRIWIZOV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23N3O5/c1-7(2)9(12)10(19)13-3-8(18)14-11(4-15,5-16)6-17/h7,9,15-17H,3-6,12H2,1-2H3,(H,13,19)(H,14,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 277.32 g/mol, XLogP of -3.08, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 107852819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).