(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide

C16H32N4O4 — CID 71696245

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide
SMILESCCCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NO)C(C)C)C(C)C
InChIInChI=1S/C16H32N4O4/c1-7-8-17-12(9(2)3)15(22)19-13(10(4)5)16(23)18-11(6)14(21)20-24/h9-13,17,24H,7-8H2,1-6H3,(H,18,23)(H,19,22)(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyHTCBTAXWWSIFHJ-AVGNSLFASA-N
MW344.46 g/mol
LogP0.16
Rot. Bonds10

About (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide

(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide (PubChem CID 71696245) has the molecular formula C16H32N4O4 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide
PubChem CID71696245
Molecular FormulaC16H32N4O4
Molecular Weight344.46 g/mol
Exact Mass344.24
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide
SMILESCCCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NO)C(C)C)C(C)C
InChIInChI=1S/C16H32N4O4/c1-7-8-17-12(9(2)3)15(22)19-13(10(4)5)16(23)18-11(6)14(21)20-24/h9-13,17,24H,7-8H2,1-6H3,(H,18,23)(H,19,22)(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyHTCBTAXWWSIFHJ-AVGNSLFASA-N
XLogP0.16
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide (CID 71696245) is (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide is CCCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NO)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide?
The InChIKey is HTCBTAXWWSIFHJ-AVGNSLFASA-N. The full InChI is InChI=1S/C16H32N4O4/c1-7-8-17-12(9(2)3)15(22)19-13(10(4)5)16(23)18-11(6)14(21)20-24/h9-13,17,24H,7-8H2,1-6H3,(H,18,23)(H,19,22)(H,20,21)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide?
(2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide has a molecular weight of 344.46 g/mol, XLogP of 0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(propylamino)butanamide is sourced from PubChem (CID 71696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).