1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea

C19H33N5O3 — CID 70641704

IUPAC1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C19H33N5O3/c1-12(2)14(4)24-19(27)21-10-13(3)23-18(26)22-11-16(20)9-15-5-7-17(25)8-6-15/h5-8,12-14,16,25H,9-11,20H2,1-4H3,(H2,21,24,27)(H2,22,23,26)/t13-,14+,16-/m0/s1
InChIKeyFUEBXINCTJSACG-LZWOXQAQSA-N
MW379.51 g/mol
LogP1.29
Rot. Bonds9

About 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea

1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea (PubChem CID 70641704) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
PubChem CID70641704
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C19H33N5O3/c1-12(2)14(4)24-19(27)21-10-13(3)23-18(26)22-11-16(20)9-15-5-7-17(25)8-6-15/h5-8,12-14,16,25H,9-11,20H2,1-4H3,(H2,21,24,27)(H2,22,23,26)/t13-,14+,16-/m0/s1
InChIKeyFUEBXINCTJSACG-LZWOXQAQSA-N
XLogP1.29
TPSA128.51 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea with MolForge

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Related Compounds

1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)-3-(4-hydroxyphenyl)propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 59256087
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
1-(2-hydroxyethyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903976
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197717
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
CID 123180543
4-(2-amino-4-methylpentyl)phenol
CID 62754924
1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407
1-(2-hydroxypentyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111337923
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea?
The IUPAC name of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea (CID 70641704) is 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea?
The canonical SMILES for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea is CC(C)[C@@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea?
The InChIKey is FUEBXINCTJSACG-LZWOXQAQSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-12(2)14(4)24-19(27)21-10-13(3)23-18(26)22-11-16(20)9-15-5-7-17(25)8-6-15/h5-8,12-14,16,25H,9-11,20H2,1-4H3,(H2,21,24,27)(H2,22,23,26)/t13-,14+,16-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea?
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea has a molecular weight of 379.51 g/mol, XLogP of 1.29, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea is sourced from PubChem (CID 70641704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).