(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C18H29N3O4 — CID 175077000

IUPAC(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(N)CCCN)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21(15(20)10-7-11-19)14(16(22)23)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19-20H2,1-3H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyXGXCCKRSFDTGPV-MLCCFXAWSA-N
MW351.45 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 175077000) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
PubChem CID175077000
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(N)CCCN)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21(15(20)10-7-11-19)14(16(22)23)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19-20H2,1-3H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyXGXCCKRSFDTGPV-MLCCFXAWSA-N
XLogP1.94
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 134213511
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid
CID 174370152
tert-butyl N-(1-amino-6-phenylhexan-3-yl)-N-methylcarbamate
CID 123267739
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 175077000) is (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(C(N)CCCN)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XGXCCKRSFDTGPV-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21(15(20)10-7-11-19)14(16(22)23)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19-20H2,1-3H3,(H,22,23)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.45 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).