(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione

C16H30N2O3 — CID 161264800

IUPAC(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione
SMILESCCC[C@H](NCC(=O)[C@@H](CC(C)=O)[C@@H](C)CC)C(=O)CN
InChIInChI=1S/C16H30N2O3/c1-5-7-14(15(20)9-17)18-10-16(21)13(8-12(4)19)11(3)6-2/h11,13-14,18H,5-10,17H2,1-4H3/t11-,13-,14-/m0/s1
InChIKeyVDANTMWDRZERJB-UBHSHLNASA-N
MW298.43 g/mol
LogP1.48
Rot. Bonds12

About (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione

(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione (PubChem CID 161264800) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione
PubChem CID161264800
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione
SMILESCCC[C@H](NCC(=O)[C@@H](CC(C)=O)[C@@H](C)CC)C(=O)CN
InChIInChI=1S/C16H30N2O3/c1-5-7-14(15(20)9-17)18-10-16(21)13(8-12(4)19)11(3)6-2/h11,13-14,18H,5-10,17H2,1-4H3/t11-,13-,14-/m0/s1
InChIKeyVDANTMWDRZERJB-UBHSHLNASA-N
XLogP1.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione with MolForge

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Related Compounds

(3S)-1-[[(2S)-4-amino-3-oxobutan-2-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione;methane
CID 159603739
(2S,3S)-3-methyl-2-(2-oxopropyl)pentanamide
CID 58071164
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
5-methyl-4-propylheptane-2,3-dione
CID 143352609
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
3-methyl-2-propylpentanoic acid
CID 54305821
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
(3S)-3-methyl-2-oxohexanamide
CID 145466724
(5S)-5-methylheptane-2,4-dione
CID 59270261
N-(4-acetyl-5-methyl-2-oxoheptyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331795
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl 3-amino-2-(2-oxopropylamino)propanoate;oxamide
CID 23499498

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione?
The IUPAC name of (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione (CID 161264800) is (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione.
What is the SMILES notation for (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione?
The canonical SMILES for (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione is CCC[C@H](NCC(=O)[C@@H](CC(C)=O)[C@@H](C)CC)C(=O)CN.
What is the InChIKey of (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione?
The InChIKey is VDANTMWDRZERJB-UBHSHLNASA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-7-14(15(20)9-17)18-10-16(21)13(8-12(4)19)11(3)6-2/h11,13-14,18H,5-10,17H2,1-4H3/t11-,13-,14-/m0/s1.
What are the key properties of (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione?
(3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione has a molecular weight of 298.43 g/mol, XLogP of 1.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3S)-1-amino-2-oxohexan-3-yl]amino]-3-[(2S)-butan-2-yl]hexane-2,5-dione is sourced from PubChem (CID 161264800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).