tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C19H30N2O4 — CID 69027551

IUPACtert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-6-12-20-17(23)16(22)15(13-14-10-8-7-9-11-14)21-18(24)25-19(2,3)4/h7-11,15-16,22H,5-6,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyBBRWURWKETVVEL-VYRBHSGPSA-N
MW350.46 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 69027551) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID69027551
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-6-12-20-17(23)16(22)15(13-14-10-8-7-9-11-14)21-18(24)25-19(2,3)4/h7-11,15-16,22H,5-6,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyBBRWURWKETVVEL-VYRBHSGPSA-N
XLogP2.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 69027551) is tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is CCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is BBRWURWKETVVEL-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-6-12-20-17(23)16(22)15(13-14-10-8-7-9-11-14)21-18(24)25-19(2,3)4/h7-11,15-16,22H,5-6,12-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69027551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).