(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C12H25N3O4 — CID 18607803

IUPAC(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCNC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H25N3O4/c1-5-14-7-9(8(13)6-10(16)17)15-11(18)19-12(2,3)4/h8-9,14H,5-7,13H2,1-4H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyXVALQBANIZPPOL-IUCAKERBSA-N
MW275.35 g/mol
LogP0.29
Rot. Bonds7

About (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 18607803) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID18607803
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCNC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H25N3O4/c1-5-14-7-9(8(13)6-10(16)17)15-11(18)19-12(2,3)4/h8-9,14H,5-7,13H2,1-4H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyXVALQBANIZPPOL-IUCAKERBSA-N
XLogP0.29
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 18607803) is (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCNC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is XVALQBANIZPPOL-IUCAKERBSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-5-14-7-9(8(13)6-10(16)17)15-11(18)19-12(2,3)4/h8-9,14H,5-7,13H2,1-4H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 18607803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).